1-[(2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-en-14'-yl]ethan-1-one

• ChemBase编号: 184907
• 分子式: C23H34O3
• 平均质量: 358.51426
• 单一同位素质量: 358.25079495
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC3(OCCO3)CC4)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: CC(=O)C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C23H34O3/c1-15(24)18-6-7-19-17-5-4-16-14-23(25-12-13-26-23)11-10-21(16,2)20(17)8-9-22(18,19)3/h4,17-20H,5-14H2,1-3H3/t17?,18?,19?,20?,21-,22+/m0/s1
• InChIKey: LKOAALDQELDYMU-YYYKGONBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-yl]ethan-1-one
• IUPAC传统名: 1-[(2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-en-14'-yl]ethanone

登记号

• PubChem SID: 164240817
• PubChem CID: 16396122

理论计算性质

• Acid pKa: 19.403038
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0489993
• LogD (pH = 7.4): 4.0489993
• Log P: 4.0489993
• 摩尔折射率: 102.9782 cm^3
• 极化性: 40.660664 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds